ergo
GridGenMolInfo Member List

This is the complete list of members for GridGenMolInfo, including all inherited members.

getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0GridGenMolInfopure virtual
getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0GridGenMolInfopure virtual
getExps(int *maxl, int **nucbas, real(**aa)[2]) const =0GridGenMolInfopure virtual
GridGenMolInfo(int a, int b, int s)GridGenMolInfoinline
noOfAtomsGridGenMolInfo
noOfBasisFuncsGridGenMolInfo
noOfShellsGridGenMolInfo
setShellRadii(real *shellRadii) const =0GridGenMolInfopure virtual
~GridGenMolInfo()GridGenMolInfoinlinevirtual